2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone

C22H24N2O3 — CID 37439719

IUPAC2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C22H24N2O3/c1-16-4-2-5-18(14-16)21(25)23-9-3-10-24(12-11-23)22(26)19-6-7-20-17(15-19)8-13-27-20/h2,4-7,14-15H,3,8-13H2,1H3
InChIKeyCULCJGBWHURDEX-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.92
Rot. Bonds2

About 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone

2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 37439719) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID37439719
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C22H24N2O3/c1-16-4-2-5-18(14-16)21(25)23-9-3-10-24(12-11-23)22(26)19-6-7-20-17(15-19)8-13-27-20/h2,4-7,14-15H,3,8-13H2,1H3
InChIKeyCULCJGBWHURDEX-UHFFFAOYSA-N
XLogP2.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802210
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816782
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110814917
3,4-dihydro-2H-chromen-6-yl-(3-methylphenyl)methanone
CID 54908650
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810264
3,4-dihydro-2H-chromen-6-yl-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802138
4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazine-1-sulfonamide
CID 62199773
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 37439719) is 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)CCO4)CC2)c1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CULCJGBWHURDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16-4-2-5-18(14-16)21(25)23-9-3-10-24(12-11-23)22(26)19-6-7-20-17(15-19)8-13-27-20/h2,4-7,14-15H,3,8-13H2,1H3.
What are the key properties of 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 364.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 37439719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).